4-(1,3-benzothiazol-2-ylsulfanyl)morpholine;sulfane

C11H14N2OS3 — CID 163844659

IUPAC4-(1,3-benzothiazol-2-ylsulfanyl)morpholine;sulfane
SMILESS.c1ccc2sc(SN3CCOCC3)nc2c1
InChIInChI=1S/C11H12N2OS2.H2S/c1-2-4-10-9(3-1)12-11(15-10)16-13-5-7-14-8-6-13;/h1-4H,5-8H2;1H2
InChIKeyZQMVXPFIVCWEBH-UHFFFAOYSA-N
MW286.45 g/mol
LogP2.75
Rot. Bonds2

About 4-(1,3-benzothiazol-2-ylsulfanyl)morpholine;sulfane

4-(1,3-benzothiazol-2-ylsulfanyl)morpholine;sulfane (PubChem CID 163844659) has the molecular formula C11H14N2OS3 and a molecular weight of 286.45 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-ylsulfanyl)morpholine;sulfane.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-ylsulfanyl)morpholine;sulfane
PubChem CID163844659
Molecular FormulaC11H14N2OS3
Molecular Weight286.45 g/mol
Exact Mass286.03
IUPAC Name4-(1,3-benzothiazol-2-ylsulfanyl)morpholine;sulfane
SMILESS.c1ccc2sc(SN3CCOCC3)nc2c1
InChIInChI=1S/C11H12N2OS2.H2S/c1-2-4-10-9(3-1)12-11(15-10)16-13-5-7-14-8-6-13;/h1-4H,5-8H2;1H2
InChIKeyZQMVXPFIVCWEBH-UHFFFAOYSA-N
XLogP2.75
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.45
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(1,3-benzothiazol-2-ylsulfanyl)ethyl-dimorpholin-4-yl-sulfanylidene-λ5-phosphane
CID 23968840
4-(1,3-benzothiazol-2-ylsulfanyl)-1,4-oxazine
CID 101007756
N-(1,3-benzothiazol-2-ylmethyl)morpholin-4-amine
CID 83020838
ethane;2-methylsulfanyl-1,3-benzothiazole
CID 143023766
4-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]morpholine
CID 171691387
(3R,4R)-4-(1,3-benzothiazol-2-ylsulfanyl)oxolan-3-ol
CID 126847658
4-[4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrophenyl]sulfonylmorpholine
CID 5136024
5-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-(morpholin-4-ylmethyl)-4-phenyl-1,2,4-triazole-3-thione
CID 2635966
2-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]methylsulfanyl]-1,3-benzothiazole
CID 166597444
1,3-benzothiazol-2-ylsulfanylmethanethiol
CID 18616061
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(5-chloro-2-morpholin-4-ylphenyl)acetamide
CID 4000590
2-[(3-ethyl-1,2,4-triazol-1-yl)sulfanyl]-1,3-benzothiazole
CID 18778666

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-2-ylsulfanyl)morpholine;sulfane?
The IUPAC name of 4-(1,3-benzothiazol-2-ylsulfanyl)morpholine;sulfane (CID 163844659) is 4-(1,3-benzothiazol-2-ylsulfanyl)morpholine;sulfane.
What is the SMILES notation for 4-(1,3-benzothiazol-2-ylsulfanyl)morpholine;sulfane?
The canonical SMILES for 4-(1,3-benzothiazol-2-ylsulfanyl)morpholine;sulfane is S.c1ccc2sc(SN3CCOCC3)nc2c1.
What is the InChIKey of 4-(1,3-benzothiazol-2-ylsulfanyl)morpholine;sulfane?
The InChIKey is ZQMVXPFIVCWEBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2OS2.H2S/c1-2-4-10-9(3-1)12-11(15-10)16-13-5-7-14-8-6-13;/h1-4H,5-8H2;1H2.
What are the key properties of 4-(1,3-benzothiazol-2-ylsulfanyl)morpholine;sulfane?
4-(1,3-benzothiazol-2-ylsulfanyl)morpholine;sulfane has a molecular weight of 286.45 g/mol, XLogP of 2.75, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzothiazol-2-ylsulfanyl)morpholine;sulfane is sourced from PubChem (CID 163844659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).